CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16100_s0 (5395)

Formula C₈H₁₀O₄

MW 170.16

InChIKey LHEBXDITPBTHSR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -0.3209

PSA 77.76

MR 41.6414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.10501

PM7_Total_Energy_ev -2298.49148

PM7_Electronic_Energy_ev -12132.90671

PM7_Dipole_Debye 2.60195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 184.54

PM7_COSMO_Volue_cubic_ang 196.54

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.7718725359911405

OPENEYE_Name (1~{S},6~{R})-1,6-dihydroxy-2-methyl-cyclohexa-2,4-diene-1-carboxylic acid

SMILES C1=CC(C(C(=C1)C)(C(=O)O)O)O

Canonical_SMILES OC(=O)[C@@]1(O)[C@H](O)C=CC=C1C

InChI 1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,6,5,7,11,9,10,12/E:(10,11)/F:8,1,2,3,4,6,5,7,11,10,9,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;s4;d5;s5;s6;s7;s1;s2;s3;s6;s8;s8;s8;s10;s11;s12;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;3.4578,.6979,0;1.735,0,0;1.735,1.0052,0;.8675,3.2629,0;4.1021,1.4627,0;3.798,-.2424,0;2.0752,-.9404,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;2.2275,.0863,0;.3675,3.2629,0;1.3675,3.2629,0;.8675,3.7629,0;4.2902,-.3302,0;2.5674,-1.0281,0;2.5735,2.0284,0;

Duplicates ChEBI16100_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	LHEBXDITPBTHSR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-0.3209
PSA	77.76
MR	41.6414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.10501
PM7_Total_Energy_ev	-2298.49148
PM7_Electronic_Energy_ev	-12132.90671
PM7_Dipole_Debye	2.60195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	184.54
PM7_COSMO_Volue_cubic_ang	196.54
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.7718725359911405
OPENEYE_Name	(1~{S},6~{R})-1,6-dihydroxy-2-methyl-cyclohexa-2,4-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C)(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@]1(O)[C@H](O)C=CC=C1C
InChI	1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,6,5,7,11,9,10,12/E:(10,11)/F:8,1,2,3,4,6,5,7,11,10,9,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;s4;d5;s5;s6;s7;s1;s2;s3;s6;s8;s8;s8;s10;s11;s12;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;3.4578,.6979,0;1.735,0,0;1.735,1.0052,0;.8675,3.2629,0;4.1021,1.4627,0;3.798,-.2424,0;2.0752,-.9404,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;2.2275,.0863,0;.3675,3.2629,0;1.3675,3.2629,0;.8675,3.7629,0;4.2902,-.3302,0;2.5674,-1.0281,0;2.5735,2.0284,0;
Duplicates	ChEBI16100_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16100_s0.sdf